PubChemLite - 4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(1,1,2,2-tetramethylpropoxy)butanoyl]amino]-2-methoxy-benzoic acid (C26H29Cl2NO7)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC(=C(C=C2)C(=O)O)OC

InChI

InChI=1S/C26H29Cl2NO7/c1-25(2,3)26(4,5)36-24(34)20(30)13-22(31)29(14-15-7-10-18(27)19(28)11-15)16-8-9-17(23(32)33)21(12-16)35-6/h7-12H,13-14H2,1-6H3,(H,32,33)

InChIKey

XDYZDEVYOQHZCB-UHFFFAOYSA-N

Compound name

4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,3,3-trimethylbutan-2-yloxy)butanoyl]amino]-2-methoxybenzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	538.13938	214.6
[M+Na]+	560.12132	219.7
[M-H]-	536.12482	221.2
[M+NH4]+	555.16592	221.4
[M+K]+	576.09526	217.6
[M+H-H2O]+	520.12936	208.9
[M+HCOO]-	582.13030	221.4
[M+CH3COO]-	596.14595	248.8
[M+Na-2H]-	558.10677	211.9
[M]+	537.13155	226.1
[M]-	537.13265	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.13938

214.6

[M+Na]+

560.12132

219.7

[M-H]-

536.12482

221.2

[M+NH4]+

555.16592

221.4

[M+K]+

576.09526

217.6

[M+H-H2O]+

520.12936

208.9

[M+HCOO]-

582.13030

221.4

[M+CH3COO]-

596.14595

248.8

[M+Na-2H]-

558.10677

211.9

[M]+

537.13155

226.1

[M]-

537.13265

226.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(1,1,2,2-tetramethylpropoxy)butanoyl]amino]-2-methoxy-benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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